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Structure of PDB 4xz3 Chain C Binding Site BS03

Receptor Information
>4xz3 Chain C (length=461) Species: 374847 (Candidatus Korarchaeum cryptofilum OPF8) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
DLERLFNPSAIAVVGASKDPSKIGSQILRNLLSYGFKGKVYPINPTADEL
MGLKCYPKVSDVPDKVDVAVISVPSDKVLGVIDDCGKAGVKFAVVITSGF
KEVGNEELEEELVRRAHSYGMRVLGPNIFGYLYAPARLNATFGPKDVLSG
NVAFISQSGALGIALMGYTVVENIGISSIVSVGNKADLDDVDLLDFFDKD
PNTGVIMIYLEGIAPGRGRMFIDVASRVSLRKPIIVIKAGRTEVGARAAA
SHTGSIAGSVAIYESAFKQSGILMAKSVEDAFDWTKALSWNPIPEGERLI
VLTNGGGAGVQSTDTFADNGIYLSKPPESLIQEIKKFVPPFASFANPIDI
TGMAPDDWYYMGTLAALKNPDVDALTVLYCQTAVTTPIGVAKGIVDAIKE
AGNSKPVTVGMVGGPEVAEAVSFLNKQRIAAYPTPERASSAMSALYAYAR
ARSYVMKSLAV
Ligand information
Ligand IDCOA
InChIInChI=1S/C21H36N7O16P3S/c1-21(2,16(31)19(32)24-4-3-12(29)23-5-6-48)8-41-47(38,39)44-46(36,37)40-7-11-15(43-45(33,34)35)14(30)20(42-11)28-10-27-13-17(22)25-9-26-18(13)28/h9-11,14-16,20,30-31,48H,3-8H2,1-2H3,(H,23,29)(H,24,32)(H,36,37)(H,38,39)(H2,22,25,26)(H2,33,34,35)/t11-,14-,15-,16+,20-/m1/s1
InChIKeyRGJOEKWQDUBAIZ-IBOSZNHHSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.5.0CC(C)(COP(=O)(O)OP(=O)(O)OCC1C(C(C(O1)n2cnc3c2ncnc3N)O)OP(=O)(O)O)C(C(=O)NCCC(=O)NCCS)O
CACTVS 3.341CC(C)(CO[P@@](O)(=O)O[P@](O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1O[P](O)(O)=O)n2cnc3c(N)ncnc23)[C@@H](O)C(=O)NCCC(=O)NCCS
OpenEye OEToolkits 1.5.0CC(C)(CO[P@](=O)(O)O[P@@](=O)(O)OC[C@@H]1[C@H]([C@H]([C@@H](O1)n2cnc3c2ncnc3N)O)OP(=O)(O)O)[C@H](C(=O)NCCC(=O)NCCS)O
CACTVS 3.341CC(C)(CO[P](O)(=O)O[P](O)(=O)OC[CH]1O[CH]([CH](O)[CH]1O[P](O)(O)=O)n2cnc3c(N)ncnc23)[CH](O)C(=O)NCCC(=O)NCCS
ACDLabs 10.04O=C(NCCS)CCNC(=O)C(O)C(C)(C)COP(=O)(O)OP(=O)(O)OCC3OC(n2cnc1c(ncnc12)N)C(O)C3OP(=O)(O)O
FormulaC21 H36 N7 O16 P3 S
NameCOENZYME A
ChEMBLCHEMBL1213327
DrugBankDB01992
ZINCZINC000008551087
PDB chain4xz3 Chain C Residue 504 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
Global viewLocal viewStructure summary

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PDB4xz3 Structure of NDP-forming Acetyl-CoA synthetase ACD1 reveals a large rearrangement for phosphoryl transfer.
Resolution2.398 Å
Binding residue
(original residue number in PDB)		V16 G17 S19 K24 P47 S74 V75 P76 K79 S100 N129
Binding residue
(residue number reindexed from 1)		V14 G15 S17 K22 P45 S72 V73 P74 K77 S98 N127
Annotation score3
Enzymatic activity
Catalytic site (original residue number in PDB) I215 H254
Catalytic site (residue number reindexed from 1) I213 H252
Enzyme Commision number ?
Gene Ontology
Molecular Function
GO:0000166 nucleotide binding
GO:0043758 acetate-CoA ligase (ADP-forming) activity
GO:0046872 metal ion binding

View graph for
Molecular Function
External links

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